N-(aminomethylidene)-N'-[4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methoxypyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide

C23H28FN7O2S — CID 163773859

IUPACN-(aminomethylidene)-N'-[4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methoxypyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide
SMILESCOc1c(Nc2ccc(/N=C/N=C/N)cc2F)ncnc1OC1CC2CCC(C1)N2SC1CC1
InChIInChI=1S/C23H28FN7O2S/c1-32-21-22(30-20-7-2-14(8-19(20)24)27-12-26-11-25)28-13-29-23(21)33-17-9-15-3-4-16(10-17)31(15)34-18-5-6-18/h2,7-8,11-13,15-18H,3-6,9-10H2,1H3,(H2,25,26,27)(H,28,29,30)
InChIKeyMISICVSGIKPFFE-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.20
Rot. Bonds9

About N-(aminomethylidene)-N'-[4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methoxypyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide

N-(aminomethylidene)-N'-[4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methoxypyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide (PubChem CID 163773859) has the molecular formula C23H28FN7O2S and a molecular weight of 485.59 g/mol. Its IUPAC name is N-(aminomethylidene)-N'-[4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methoxypyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide.

Molecular Properties

Compound NameN-(aminomethylidene)-N'-[4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methoxypyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide
PubChem CID163773859
Molecular FormulaC23H28FN7O2S
Molecular Weight485.59 g/mol
Exact Mass485.20
IUPAC NameN-(aminomethylidene)-N'-[4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methoxypyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide
SMILESCOc1c(Nc2ccc(/N=C/N=C/N)cc2F)ncnc1OC1CC2CCC(C1)N2SC1CC1
InChIInChI=1S/C23H28FN7O2S/c1-32-21-22(30-20-7-2-14(8-19(20)24)27-12-26-11-25)28-13-29-23(21)33-17-9-15-3-4-16(10-17)31(15)34-18-5-6-18/h2,7-8,11-13,15-18H,3-6,9-10H2,1H3,(H2,25,26,27)(H,28,29,30)
InChIKeyMISICVSGIKPFFE-UHFFFAOYSA-N
XLogP4.20
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(aminomethylidene)-N'-[4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methoxypyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide with MolForge

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Related Compounds

N-(aminomethylidene)-N'-[4-[[6-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-methylpyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide;methylcyclopropane
CID 159532157
(1-methylcyclopropyl) 7-[6-[4-[(aminomethylideneamino)methylideneamino]-2-fluoroanilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58415033
6-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methoxypyrimidin-4-amine
CID 58414724
3-bromo-4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
CID 88903696
cyclobutyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414548
2,2-dimethylpropyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide
CID 157308426
propan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide
CID 162046948
1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414705
propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58671606
tert-butyl 3-[6-(4-ethyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414602
tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 90377128
cyclobutyl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415022

Frequently Asked Questions

What is the IUPAC name of N-(aminomethylidene)-N'-[4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methoxypyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide?
The IUPAC name of N-(aminomethylidene)-N'-[4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methoxypyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide (CID 163773859) is N-(aminomethylidene)-N'-[4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methoxypyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide.
What is the SMILES notation for N-(aminomethylidene)-N'-[4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methoxypyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide?
The canonical SMILES for N-(aminomethylidene)-N'-[4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methoxypyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide is COc1c(Nc2ccc(/N=C/N=C/N)cc2F)ncnc1OC1CC2CCC(C1)N2SC1CC1.
What is the InChIKey of N-(aminomethylidene)-N'-[4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methoxypyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide?
The InChIKey is MISICVSGIKPFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O2S/c1-32-21-22(30-20-7-2-14(8-19(20)24)27-12-26-11-25)28-13-29-23(21)33-17-9-15-3-4-16(10-17)31(15)34-18-5-6-18/h2,7-8,11-13,15-18H,3-6,9-10H2,1H3,(H2,25,26,27)(H,28,29,30).
What are the key properties of N-(aminomethylidene)-N'-[4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methoxypyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide?
N-(aminomethylidene)-N'-[4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methoxypyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide has a molecular weight of 485.59 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-N'-[4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methoxypyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide is sourced from PubChem (CID 163773859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).